About [10-[8-[tert-butyl(dimethyl)silyl]oxyoctyl]-9-nonylnonadecyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate
[10-[8-[tert-butyl(dimethyl)silyl]oxyoctyl]-9-nonylnonadecyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate (PubChem CID 89080499) has the molecular formula C49H96O4Si
and a molecular weight of 777.39 g/mol. Its IUPAC name is [10-[8-[tert-butyl(dimethyl)silyl]oxyoctyl]-9-nonylnonadecyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate.
Molecular Properties
| Compound Name | [10-[8-[tert-butyl(dimethyl)silyl]oxyoctyl]-9-nonylnonadecyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate |
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| PubChem CID | 89080499 |
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| Molecular Formula | C49H96O4Si |
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| Molecular Weight | 777.39 g/mol |
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| Exact Mass | 776.71 |
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| IUPAC Name | [10-[8-[tert-butyl(dimethyl)silyl]oxyoctyl]-9-nonylnonadecyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate |
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| SMILES | CCCCCCCCCC(CCCCCCCCOC(=O)C1CCC2OC2C1)C(CCCCCCCCC)CCCCCCCCO[Si](C)(C)C(C)(C)C |
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| InChI | InChI=1S/C49H96O4Si/c1-8-10-12-14-16-22-28-34-43(36-30-24-18-20-26-32-40-51-48(50)45-38-39-46-47(42-45)53-46)44(35-29-23-17-15-13-11-9-2)37-31-25-19-21-27-33-41-52-54(6,7)49(3,4)5/h43-47H,8-42H2,1-7H3 |
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| InChIKey | IKKSHBLVWFQSNS-UHFFFAOYSA-N |
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| XLogP | 16.09 |
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| TPSA | 48.06 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 37 |
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| Heavy Atoms | 54 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 777.39 |
| LogP ≤ 5 | 16.09 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [10-[8-[tert-butyl(dimethyl)silyl]oxyoctyl]-9-nonylnonadecyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The IUPAC name of [10-[8-[tert-butyl(dimethyl)silyl]oxyoctyl]-9-nonylnonadecyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate (CID 89080499) is [10-[8-[tert-butyl(dimethyl)silyl]oxyoctyl]-9-nonylnonadecyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate.
What is the SMILES notation for [10-[8-[tert-butyl(dimethyl)silyl]oxyoctyl]-9-nonylnonadecyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The canonical SMILES for [10-[8-[tert-butyl(dimethyl)silyl]oxyoctyl]-9-nonylnonadecyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate is CCCCCCCCCC(CCCCCCCCOC(=O)C1CCC2OC2C1)C(CCCCCCCCC)CCCCCCCCO[Si](C)(C)C(C)(C)C.
What is the InChIKey of [10-[8-[tert-butyl(dimethyl)silyl]oxyoctyl]-9-nonylnonadecyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The InChIKey is IKKSHBLVWFQSNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H96O4Si/c1-8-10-12-14-16-22-28-34-43(36-30-24-18-20-26-32-40-51-48(50)45-38-39-46-47(42-45)53-46)44(35-29-23-17-15-13-11-9-2)37-31-25-19-21-27-33-41-52-54(6,7)49(3,4)5/h43-47H,8-42H2,1-7H3.
What are the key properties of [10-[8-[tert-butyl(dimethyl)silyl]oxyoctyl]-9-nonylnonadecyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate?
[10-[8-[tert-butyl(dimethyl)silyl]oxyoctyl]-9-nonylnonadecyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate has a molecular weight of 777.39 g/mol, XLogP of 16.09, 37 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [10-[8-[tert-butyl(dimethyl)silyl]oxyoctyl]-9-nonylnonadecyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate is sourced from PubChem (CID 89080499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).